Pangu Molecule Optimizer: C20H24O2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12

Optimized 10

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C2C(=O)N1

C21H25NO3

MolWeight

339.18

TPSA

63.24

logP

1.53

QED

0.74

SAscore

4.53

Similarity

0.78

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CCC(=O)[C@@H]23)[C@@]2(C)C=CC(=O)C=C12

C21H24O3

MolWeight

324.17

TPSA

51.21

logP

2.25

QED

0.68

SAscore

4.56

Similarity

0.74

C=C1C[C@H]2[C@@H](C)CC[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12

C24H32O2

MolWeight

352.24

TPSA

34.14

logP

3.54

QED

0.58

SAscore

4.99

Similarity

0.73

C=C1C[C@H]2C3=CC(=O)C[C@H]3[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12

C25H28O3

MolWeight

376.2

TPSA

51.21

logP

2.79

QED

0.62

SAscore

4.81

Similarity

0.67

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]2CC(=O)NC(=O)C(C)=O)[C@@]2(C)C=CC(=O)C=C12

C26H31NO5

MolWeight

437.22

TPSA

97.38

logP

2.54

QED

0.68

SAscore

4.79

Similarity

0.66

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2CCNC(=O)CN(C)C)[C@@]2(C)C=CC(=O)C=C12

C27H38N2O3

MolWeight

438.29

TPSA

66.48

logP

2.54

QED

0.71

SAscore

4.64

Similarity

0.66

C=C1C[C@H]2[C@@H]3CCC(=O)[C@@](C)(CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12)C(C)=CC3=O

C24H28O3

MolWeight

364.2

TPSA

51.21

logP

2.56

QED

0.63

SAscore

5.78

Similarity

0.65

C=C1C[C@H]2C(=O)CC(=O)[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12

C23H26O4

MolWeight

366.18

TPSA

68.28

logP

1.87

QED

0.61

SAscore

5.1

Similarity

0.65

C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]2C(=O)CC3=O)[C@@]2(C)C=CC(=O)C=C12

C23H26O4

MolWeight

366.18

TPSA

68.28

logP

2.2

QED

0.61

SAscore

5.78

Similarity

0.65

C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)N12

C18H23NO2

MolWeight

285.17

TPSA

37.38

logP

0.98

QED

0.69

SAscore

4.68

Similarity

0.61

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	296.41	???
Molecular Refractivity (MR)	86.146	???
Volume	285	???
Density	1.04	???
pKa	7.162	???
Check Acid	base	???
nHA	2	???
nHD	0	???
nRot	0	???
nRing	4	???
MaxRing	17	???
nHet	2	???
fChar	0	???
nRig	23	???
Flexibility	0.0	???
Stereo Centers	5	???
TPSA	34.14	???
logS	-4.277	???
logP	4.03	???
Medicinal Chemistry
QED	0.676	???
SAscore	4.305	???
SCscore	3.334	???
Fsp³	0.6	???
NPscore	2.526	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.6	???
MDCK Permeability	-2.2e-07	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	89.995%	???
VD	2.162	???
BBB Penetration	---	???
Fu	9.238%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	++	???
Excretion
CL	1.83	???
T_1/2	0.299	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	--	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	1.765	???
IGC₅₀	1.205	???
LC₅₀FM	5.701	???
LC₅₀DM	10.092	???
Tox21 Pathway
NR-AR	++	???
NR-AR-LBD	++	???
NR-AhR	---	???
NR-Aromatase	--	???
NR-ER	+++	???
NR-ER-LBD	+	???
NR-PPAR-gamma	---	???
SR-ARE	+++	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	--	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	4 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???